def test_class_registry(self):
"""check if instances are aliased by radiationType().
"""
ltb = ScatteringFactorTable.createByType('LTB')
self.assertTrue(type(ltb) is LocalTable)
ltb2 = ScatteringFactorTable.createByType('localtable')
self.assertTrue(type(ltb2) is LocalTable)
return
def test_class_registry(self):
"""check if instances are aliased by radiationType().
"""
ltb = ScatteringFactorTable.createByType('LTB')
self.assertTrue(type(ltb) is LocalTable)
ltb2 = ScatteringFactorTable.createByType('localtable')
self.assertTrue(type(ltb2) is LocalTable)
return
def fromComposition(cls, composition, sftb, q=0):
"""\
Calculate average scattering factors from atom concentrations.
Parameters
----------
composition : dictionary or a list of (symbol, amount) pairs.
The chemical composition for evaluating the average. Atom
symbols may repeat when it is a list of (symbol, amount) pairs.
sftb : ScatteringFactorTable or str
The ScatteringFactorTable object for looking up the values.
When string use `ScatteringFactorTable.createByType` to create
a new lookup table of the specified type.
q : float or NumPy array (optional)
The Q value in inverse Angstroms for which to lookup
the scattering factor values.
Returns
-------
SFAverage
The calculated scattering factor averages.
"""
from diffpy.srreal.scatteringfactortable import ScatteringFactorTable
sfa = cls()
sfa.composition = {}
if isinstance(composition, dict):
sfa.composition.update(composition)
else:
for smbl, cnt in composition:
if not smbl in sfa.composition:
sfa.composition[smbl] = 0
sfa.composition[smbl] += cnt
sfa.f1sum = 0.0 * q
sfa.f2sum = 0.0 * q
# resolve the lookup table object `tb`
tb = (sftb if not isinstance(sftb, str)
else ScatteringFactorTable.createByType(sftb))
for smbl, cnt in sfa.composition.items():
sfq = tb.lookup(smbl, q)
sfa.f1sum += cnt * sfq
sfa.f2sum += cnt * sfq**2
sfa.count += cnt
denom = sfa.count if sfa.count > 0 else 1
sfa.f1avg = sfa.f1sum / denom
sfa.f2avg = sfa.f2sum / denom
return sfa
def test_ticker_override(self):
"""check Python override of ScatteringFactorTable.ticker.
"""
from diffpy.srreal.pdfcalculator import PDFCalculator
lsft = LocalTable()
self.assertEqual(0, lsft.tcnt)
et0 = lsft.ticker()
self.assertEqual(1, lsft.tcnt)
et1 = ScatteringFactorTable.ticker(lsft)
self.assertEqual(1, lsft.tcnt)
self.assertEqual(et0, et1)
et0.click()
self.assertEqual(et0, et1)
# check that implicit ticker call from PDFCalculator is
# handled by Python override of the ticker method.
pc = PDFCalculator()
pc.scatteringfactortable = lsft
pc.ticker()
self.assertEqual(2, lsft.tcnt)
return
def test_ticker_override(self):
"""check Python override of ScatteringFactorTable.ticker.
"""
from diffpy.srreal.pdfcalculator import PDFCalculator
lsft = LocalTable()
self.assertEqual(0, lsft.tcnt)
et0 = lsft.ticker()
self.assertEqual(1, lsft.tcnt)
et1 = ScatteringFactorTable.ticker(lsft)
self.assertEqual(1, lsft.tcnt)
self.assertEqual(et0, et1)
et0.click()
self.assertEqual(et0, et1)
# check that implicit ticker call from PDFCalculator is
# handled by Python override of the ticker method.
pc = PDFCalculator()
pc.scatteringfactortable = lsft
pc.ticker()
self.assertEqual(2, lsft.tcnt)
return
def setUp(self):
self.sftx = ScatteringFactorTable.createByType('X')
self.sftn = ScatteringFactorTable.createByType('N')
return
def setUp(self):
self.sftx = ScatteringFactorTable.createByType('X')
self.sftn = ScatteringFactorTable.createByType('N')
return
def tearDown(self):
ScatteringFactorTable._deregisterType('localtable')
return
def setUp(self):
self.sftx = ScatteringFactorTable.createByType('X')
self.sftn = ScatteringFactorTable.createByType('N')
LocalTable()._registerThisType()
return
def ticker(self):
self.tcnt += 1
return ScatteringFactorTable.ticker(self)
def tearDown(self):
ScatteringFactorTable._deregisterType('localtable')
return
def setUp(self):
self.sftx = ScatteringFactorTable.createByType('X')
self.sftn = ScatteringFactorTable.createByType('N')
LocalTable()._registerThisType()
return
def ticker(self):
self.tcnt += 1
return ScatteringFactorTable.ticker(self)
return copy.copy(self)
def type(self):
return "xrayneutral"
def radiationType(self):
return "XNEUTRAL"
def _sfwater(self, q):
fh = self.__sftxray._standardLookup("H", q)
fo = self.__sftxray._standardLookup("O", q)
return 2 * fh + fo
def _standardLookup(self, smbl, q):
smblbare = smbl.rstrip('+-012345678')
if smblbare == 'D':
rv = self._standardLookup('H', q)
elif smblbare == 'Wa':
rv = self._sfwater(q)
else:
rv = self.__sftxray._standardLookup(smblbare, q)
return rv
# end of class SFTXrayNeutral
_sftb = SFTXrayNeutral()
ScatteringFactorTable._deregisterType(_sftb.type())
_sftb._registerThisType()
del _sftb
